[gmx-users] Compiling Gromacs 2018 using Intel 2018.1 compiler on OSX 10.13.3

[Mark Abraham]

Hi,

We haven't tried to build with icc on Mac, but as you say the problem is
likely with that version of icc there. The icc 18 compiler works fine on
Linux and Windows... Check for an updated version, or use gcc.

Mark

On Fri, Jan 26, 2018, 18:32 Zhiyi Wu <zhiyi.wu at msdtc.ox.ac.uk> wrote:

> Hi,
> I’m trying to compile Gromacs 2018 with icc 2018.1.126 on a iMac using flag
>
> cmake .. -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DGMX_GPU=on
> -DGMX_USE_OPENCL=on -DGMX_SIMD=AVX2_256 -DGMX_FFT_LIBRARY=mkl
> -DREGRESSIONTEST_DOWNLOAD=ON
>
> The cmake succeed without any warning but during the making I have
> encountered an error.
>
> [ 23%] Building CXX object
> src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o
> /Users/zhiyiwu/src/gromacs-2018/src/gromacs/gmxana/gmx_dipoles.cpp(257):
> error: expected an identifier
>                   if (debug || std::isnan(cosa))
> compilation aborted for
> /Users/zhiyiwu/src/gromacs-2018/src/gromacs/gmxana/gmx_dipoles.cpp (code 2)
> make[2]: ***
> [src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o] Error 2
> make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2
> make: *** [all] Error 2
>
> I have repeated the same compilation on another Mac and encountered the
> same error. I have tried to replace icc with GCC7 and the compilation
> succeed without any error. I have also tried to compile the same Gromacs on
> a Linux with the same 2018.1 intel compiler (2018.1.163) and it succeeded
> without any error.
> It seems that this error only occurred when using icc on a Mac. I wonder
> if there is any way of solving this problem? Thanks,
> Kind regards,
> Zhiyi Wu
> --
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